MMsINC Database Search


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MMsINC code: MMs03233225

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2c(n(CC)c1\N=C\c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C20H17N3/c1-2-23-19-13-6-5-12-18(19)22-20(23)21-14-16-10-7-9-15-8-3-4-11-17(15)16/h3-14H,2H2,1H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5585 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -6.43016	SlogP: 5.2264	Reactive groups: 0

Topological Properties
Globularity: 0.0214008	Sterimol/B1: 2.05256	Sterimol/B2: 2.53519	Sterimol/B3: 3.7566
Sterimol/B4: 7.57776	Sterimol/L: 15.8892

Surface and Volume Properties
Accessible surface: 551.827	Positive charged surface: 319.252	Negative charged surface: 220.805	Volume: 304.75
Hydrophobic surface: 486.121	Hydrophilic surface: 65.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.